4-Oxazoleacetic acid,5-methyl-2-phenyl-, methyl ester supplier

Name
METHYL 2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ACETATE
EINECS
CAS No. 103788-64-3
Article Data13
CAS DataBase
Density 1.157 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₃NO₃
Boiling Point 357.3 °C at 760 mmHg
Molecular Weight 231.251
Flash Point 169.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (5-Methyl-2-phenyloxazol-4-yl)aceticacid methyl ester;
PSA 52.33000
LogP 2.36550

4-Oxazoleacetic acid,5-methyl-2-phenyl-, methyl ester Specification

The IUPAC name of 4-Oxazoleacetic acid,5-methyl-2-phenyl-, methyl ester is methyl 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate. With the CAS registry number 103788-64-3, it is also named as (5-Methyl-2-phenyloxazol-4-yl)aceticacid methyl ester. In addition, its molecular formula is C₁₃H₁₃NO₃ and molecular weight is 231.25.

The other characteristics of 4-Oxazoleacetic acid,5-methyl-2-phenyl-, methyl ester can be summarized as: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 52.68; (6)ACD/BCF (pH 7.4): 52.68; (7)ACD/KOC (pH 5.5): 594.26; (8)ACD/KOC (pH 7.4): 594.26; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.33 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 62.01 cm³; (15)Molar Volume: 199.8 cm³; (16)Polarizability: 24.58×10^-24cm³; (17)Surface Tension: 41.6 dyne/cm; (18)Density: 1.157 g/cm³; (19)Flash Point: 169.9 °C; (20)Enthalpy of Vaporization: 60.27 kJ/mol; (21)Boiling Point: 357.3 °C at 760 mmHg; (22)Vapour Pressure: 2.75E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)Cc1nc(oc1C)c2ccccc2
(2)InChI: InChI=1/C13H13NO3/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
(3)InChIKey: UDWQWRFEUXUBHR-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C13H13NO3/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
(5)Std. InChIKey: UDWQWRFEUXUBHR-UHFFFAOYSA-N

Product Name

METHYL 2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ACETATE

4-Oxazoleacetic acid,5-methyl-2-phenyl-, methyl ester Specification

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